tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate

C29H36N4O5 — CID 68530549

About tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate

tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate (PubChem CID 68530549) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
• PubChem CID: 68530549
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
• SMILES: Cc1cc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3n2C(=O)OC(C)(C)C)c2c(c1O)CNC2=O
• InChI: InChI=1S/C29H36N4O5/c1-18-13-21(25-22(26(18)35)16-30-27(25)36)24-15-20-14-19(17-32-9-7-31(8-10-32)11-12-34)5-6-23(20)33(24)28(37)38-29(2,3)4/h5-6,13-15,34-35H,7-12,16-17H2,1-4H3,(H,30,36)
• InChIKey: LILHPVMPPWLSRA-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 107.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?

The IUPAC name of tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate (CID 68530549) is tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate is Cc1cc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3n2C(=O)OC(C)(C)C)c2c(c1O)CNC2=O.

What is the InChIKey of tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?

The InChIKey is LILHPVMPPWLSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-18-13-21(25-22(26(18)35)16-30-27(25)36)24-15-20-14-19(17-32-9-7-31(8-10-32)11-12-34)5-6-23(20)33(24)28(37)38-29(2,3)4/h5-6,13-15,34-35H,7-12,16-17H2,1-4H3,(H,30,36).

What are the key properties of tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?

tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(7-hydroxy-6-methyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate is sourced from PubChem (CID 68530549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).